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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CH2Cl (Ethyl chloride)
1A' CS
1910171554
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 INChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5050 |
0.6622 |
0.0000 |
|
-1.5970 |
0.3913 |
0.0000 |
| C2 |
0.0000 |
0.8128 |
0.0000 |
|
-0.4950 |
-0.6447 |
0.0000 |
| H3 |
1.9635 |
1.6458 |
0.0000 |
|
-2.5597 |
-0.1096 |
0.0000 |
| H4 |
1.8412 |
0.1272 |
0.8780 |
|
-1.5378 |
1.0204 |
0.8780 |
| H5 |
1.8412 |
0.1272 |
-0.8780 |
|
-1.5378 |
1.0204 |
-0.8780 |
| Cl6 |
-0.8218 |
-0.7887 |
0.0000 |
|
1.1321 |
0.1251 |
0.0000 |
| H7 |
-0.3526 |
1.3286 |
0.8777 |
|
-0.5295 |
-1.2685 |
0.8777 |
| H8 |
-0.3526 |
1.3286 |
-0.8777 |
|
-0.5295 |
-1.2685 |
-0.8777 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5125 |
1.0852 |
1.0818 |
1.0818 |
2.7421 |
2.1599 |
2.1599 |
| C2 |
1.5125 |
| 2.1329 |
2.1519 |
2.1519 |
1.8000 |
1.0774 |
1.0774 |
| H3 |
1.0852 |
2.1329 |
| 1.7585 |
1.7585 |
3.6993 |
2.4970 |
2.4970 |
| H4 |
1.0818 |
2.1519 |
1.7585 |
| 1.7561 |
2.9498 |
2.5012 |
3.0559 |
| H5 |
1.0818 |
2.1519 |
1.7585 |
1.7561 |
| 2.9498 |
3.0559 |
2.5012 |
| Cl6 |
2.7421 |
1.8000 |
3.6993 |
2.9498 |
2.9498 |
| 2.3395 |
2.3395 |
| H7 |
2.1599 |
1.0774 |
2.4970 |
2.5012 |
3.0559 |
2.3395 |
| 1.7554 |
| H8 |
2.1599 |
1.0774 |
2.4970 |
3.0559 |
2.5012 |
2.3395 |
1.7554 |
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Maximum atom distance is 3.6993Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.453 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.919 |
|
C1 |
C2 |
H8 |
111.919 |
|
C2 |
C1 |
H3 |
109.278 |
|
C2 |
C1 |
H4 |
111.005 |
|
C2 |
C1 |
H5 |
111.005 |
|
H3 |
C1 |
H4 |
108.481 |
|
H3 |
C1 |
H5 |
108.481 |
|
H4 |
C1 |
H5 |
108.521 |
|
Cl6 |
C2 |
H7 |
106.054 |
|
Cl6 |
C2 |
H8 |
106.054 |
|
H7 |
C2 |
H8 |
109.107 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.